N-(3-morpholin-4-ylpropyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide

C37H60N4O4 — CID 176807108

IUPACN-(3-morpholin-4-ylpropyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide
SMILESC[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](NC(=O)CC(=O)NCCCN6CCOCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C37H60N4O4/c1-24-8-13-37(39-23-24)25(2)34-31(45-37)21-30-28-7-6-26-20-27(9-11-35(26,3)29(28)10-12-36(30,34)4)40-33(43)22-32(42)38-14-5-15-41-16-18-44-19-17-41/h6,24-25,27-31,34,39H,5,7-23H2,1-4H3,(H,38,42)(H,40,43)/t24-,25+,27-,28-,29+,30+,31+,34+,35+,36+,37-/m1/s1
InChIKeyQHIBIDCGMIHFLT-CUMQBBCJSA-N
MW624.91 g/mol
LogP4.64
Rot. Bonds7

About N-(3-morpholin-4-ylpropyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide

N-(3-morpholin-4-ylpropyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide (PubChem CID 176807108) has the molecular formula C37H60N4O4 and a molecular weight of 624.91 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide
PubChem CID176807108
Molecular FormulaC37H60N4O4
Molecular Weight624.91 g/mol
Exact Mass624.46
IUPAC NameN-(3-morpholin-4-ylpropyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide
SMILESC[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](NC(=O)CC(=O)NCCCN6CCOCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C37H60N4O4/c1-24-8-13-37(39-23-24)25(2)34-31(45-37)21-30-28-7-6-26-20-27(9-11-35(26,3)29(28)10-12-36(30,34)4)40-33(43)22-32(42)38-14-5-15-41-16-18-44-19-17-41/h6,24-25,27-31,34,39H,5,7-23H2,1-4H3,(H,38,42)(H,40,43)/t24-,25+,27-,28-,29+,30+,31+,34+,35+,36+,37-/m1/s1
InChIKeyQHIBIDCGMIHFLT-CUMQBBCJSA-N
XLogP4.64
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.91
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-(3-morpholin-4-ylpropyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide with MolForge

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Related Compounds

N-(2-hydroxyethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide
CID 176806971
2-(dimethylamino)-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]acetamide
CID 176806614
N-(pyridin-3-ylmethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide
CID 176807222
(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl) propanoate
CID 3819721
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 99565786
(1S,2S,4S,6R,7S,8R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 126961509
(9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 5321385
(1S,2R,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 162857934
(1S,2R,4R,5'R,6R,7S,8R,9R,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 162857928
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol;hydrochloride
CID 23615965
N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
CID 176807277
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-oxo-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide
CID 176807226

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide (CID 176807108) is N-(3-morpholin-4-ylpropyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide is C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](NC(=O)CC(=O)NCCCN6CCOCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide?
The InChIKey is QHIBIDCGMIHFLT-CUMQBBCJSA-N. The full InChI is InChI=1S/C37H60N4O4/c1-24-8-13-37(39-23-24)25(2)34-31(45-37)21-30-28-7-6-26-20-27(9-11-35(26,3)29(28)10-12-36(30,34)4)40-33(43)22-32(42)38-14-5-15-41-16-18-44-19-17-41/h6,24-25,27-31,34,39H,5,7-23H2,1-4H3,(H,38,42)(H,40,43)/t24-,25+,27-,28-,29+,30+,31+,34+,35+,36+,37-/m1/s1.
What are the key properties of N-(3-morpholin-4-ylpropyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide?
N-(3-morpholin-4-ylpropyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide has a molecular weight of 624.91 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide is sourced from PubChem (CID 176807108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).